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ASINEX-ZINC04512048

 MMsINC code: MMs00346543
Type: Neutral
Formula: C10H12O4
SMILES:   O(C(C(O)=O)C)c1cc(OC)ccc1
InChI:   InChI=1/C10H12O4/c1-7(10(11)12)14-9-5-3-4-8(6-9)13-2/h3-7H,1-2H3,(H,11,12)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.202 g/mol  logS: -1.80869  SlogP: 1.5471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538308  Sterimol/B1: 2.33733  Sterimol/B2: 3.3069  Sterimol/B3: 3.76887
  Sterimol/B4: 4.70762  Sterimol/L: 13.7648 
 
 Surface and Volume Properties
  Accessible surface: 403.544  Positive charged surface: 262.94  Negative charged surface: 140.604  Volume: 184.875
  Hydrophobic surface: 269.354  Hydrophilic surface: 134.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00346544
ASINEX-ZINC04512048